| SpectraBase Compound ID | L0MVfmdiEqH |
|---|---|
| InChI | InChI=1S/C69H112O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,34-35,37,41,43-44,46,60,64-67,69,73-74H,4-7,10,13-16,19,22-25,28,30-33,36,38-40,42,45,47-59H2,1-3H3,(H,75,76)/b11-8-,12-9-,20-17-,21-18-,29-26-,34-27-,37-35-,44-41-,46-43- |
| InChIKey | DFDUYVKKYKDWHL-PFQZUBQUNA-N |
| Mol Weight | 1133.6 g/mol |
| Molecular Formula | C69H112O12 |
| Exact Mass | 1132.815379 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GMaNRqOFrGN |
|---|---|
| Name | ADGGA 22:0_18:4_20:5 |
| Classification | Glycerolipids [GL] |
| Comments | Acyl diacylglyceryl glucuronide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1132.815379034 u |
| Formula | C69H112O12 |
| InChI | InChI=1S/C69H112O12/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(72)80-67-65(74)64(73)66(68(75)76)81-69(67)78-59-60(79-62(71)56-53-50-47-44-41-38-34-27-24-21-18-15-12-9-6-3)58-77-61(70)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,34-35,37,41,43-44,46,60,64-67,69,73-74H,4-7,10,13-16,19,22-25,28,30-33,36,38-40,42,45,47-59H2,1-3H3,(H,75,76)/b11-8-,12-9-,20-17-,21-18-,29-26-,34-27-,37-35-,44-41-,46-43- |
| InChIKey | DFDUYVKKYKDWHL-PFQZUBQUNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(C(O)C1O)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |